In Silico Safety Assessment for Modern Product Development

Customized computational toxicology solutions that help identify hazards, understand mechanisms, and make confident safety decisions earlier in development.

Inotiv’s Computational Toxicology group (CompTox) combines cheminformatics, bioinformatics, exposure science, and predictive toxicology. We draw upon data from your assays, custom in-house resources, and relevant literature to deliver the insights you need throughout product development.

Due to the limited toxicological data available for many chemicals present in today’s environment, quantitative structure-activity relationship (QSAR) and read-across approaches have become increasingly important for prioritizing chemicals and guiding study selection. Our team has significant experience applying these methods to support hazard identification, chemical assessment, and regulatory decision-making including the evaluation of structural alerts associated with toxicological endpoints such as genotoxicity.

At Inotiv, we simplify the integration and interpretation of complex biological and toxicological datasets to support mechanistic understanding and safety assessments. Our approach uses both commercial software tools as well as novel computational tools and workflows developed and applied by our scientists. We tailor our approach to account for your program’s unique needs as well as the continual updating of source data, ensuring flexibility and relevance. Our expertise makes this complex work approachable and understandable, enabling our clients to leverage large data sources effectively and with confidence.

Inotiv's scientists help you maximize the information gained from in vitro data by placing experimental findings into a broader biological and exposure context. We leverage domain expertise to characterize mechanism of action and adverse outcome pathways (AOP/qAOPs). Using this information, in vitro to in vivo extrapolation (IVIVE) approaches can support dose selection, exposure assessment and estimation of toxicity reference or screening values. Our team has extensive experience in IVIVE analysis, including reverse toxicokinetic modeling and physiological-based pharmacokinetic (PBPK) modeling. We utilize PBPK modeling to help predict pharmacokinetics and pharmacodynamics from preclinical studies into estimates of exposure and internal dose. These models can also be used to evaluate population variability, life-stage differences, disease states, and the impact of drug-drug interactions or chemical mixtures on predicted exposures.

For a comprehensive list of our customizable services, please explore the expandable sections below.

[Scientific Poster]
Defined Approaches for Predicting GHS and EPA Eye Irritation Classification of Agrochemicals

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Bioinformatics Services

Analysis of qPCR, microarray, RNA-seq, error-corrected sequencing (ecSeq), and next-generation sequencing data
Development of integrated approaches to testing and assessment (IATA)
Mechanism of action and adverse outcome pathway (AOP) assessment
Quantitative AOP (qAOP) development and data anchoring
Multi-omics integration, pathway analysis, and biological network analysis
Analysis and interpretation of large toxicological and biological datasets

Cheminformatics Services

Read-Across
Quantitative structure-property relationship (QSPR)
Quantitative structure-activity relationship (QSAR)
Structural alert identification and interpretation
Predictive ADMET characterization and hazard identification
Metabolite and transformation product assessment
Chemical similarity analyses and data gap assessment

Exposure Assessment & Modeling

In vitro-to-in vivo extrapolation (IVIVE)
Physiologically based pharmacokinetic (PBPK) modeling
Reverse toxicokinetic modeling
Exposure assessment and dose extrapolation
Human relevance assessments
Population variability and life-stage analyses

Risk Assessment & Regulatory Support

Literature review and background document preparation
Expert-led data extraction and curation
Database development and custom computational workflows
Data mining and visualization to support safety assessments
Weight of Evidence (WoE) evaluations
Scientific reporting and regulatory document support

Genetic Toxicology Genetic Toxicology Inotiv provides a complete Genetic Toxicology solution, including non-GLP screening, all required in vitro and in vivo regulatory assays and follow-up/secondary testing.

Toxicogenomics Toxicogenomics Our toxicogenomics studies are a powerful tool for the safety assessment of preclinical candidates, as well as novel small molecule and commodity chemicals.

General Toxicology General Toxicology Inotiv offers a range of general toxicology studies to evaluate the safety of drugs, medical devices, and other chemicals. We design and conduct studies according to international regulations and our toxicology expertise can help assess potential risks and ensure the safety of your product.

Histology Histology

Our industry-leading histology laboratories support your discovery and nonclinical development projects with a wide range of services. From tissue processing to digital analysis, our team delivers the quality you expect.

Pathology Pathology Access world-class anatomical, clinical, and medical device pathology services, from routine histochemistry, IHC, IF, and ISH to stereology.

Bioinformatics Services

Cheminformatics Services

Exposure Assessment & Modeling

Risk Assessment & Regulatory Support

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